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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-N-Methyl-L-Tyrosine
CAS: 66638-37-7 · C19H29NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66638-37-7
- Molecular Formula
- C19H29NO5
- Molecular Mass
- 351.44 g/mol
Identifiers
CAS Registry Number
66638-37-7
SMILES
CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChI Key
KLLSBINBQFCWME-HNNXBMFYSA-N
InChI
InChI=1S/C19H29NO5/c1-18(2,3)24-14-10-8-13(9-11-14)12-15(16(21)22)20(7)17(23)25-19(4,5)6/h8-11,15H,12H2,1-7H3,(H,21,22)/t15-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-N-Methyl-L-Tyrosine Synonym
- L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-N-methyl- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-N-methyl-L-tyrosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.44 g/mol | CAS Common Chemistry |
| 351.44300000000004 g/mol | RDKit | |
| 351.443 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N(C)C(C(=O)O)CC1=CC=C(OC(C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H29NO5/c1-18(2,3)24-14-10-8-13(9-11-14)12-15(16(21)22)20(7)17(23)25-19(4,5)6/h8-11,15H,12H2,1-7H3,(H,21,22)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLLSBINBQFCWME-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-N-methyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.07000000000001 Ų | RDKit |
| 76.07 Ų | RDKit | |
| 75.84 Ų | chempirical lib | |
| LogP | 3.7265000000000024 | RDKit |
| 3.7265 | RDKit | |
| 3.93 | chempirical lib | |
| Molar Refractivity | 95.94780000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 351.20457302799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 351.44 g/mol. Edit any field — others recompute live.
